1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate

C13H11F13O3 — CID 175225871

IUPAC1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate
SMILESCC=C(CC(C)O)C(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O3/c1-3-6(4-5(2)27)7(28)29-11(20,10(18,19)13(24,25)26)8(14,15)9(16,17)12(21,22)23/h3,5,27H,4H2,1-2H3
InChIKeyHNGHFUAPNZNJJF-UHFFFAOYSA-N
MW462.20 g/mol
LogP4.94
Rot. Bonds7

About 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate

1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate (PubChem CID 175225871) has the molecular formula C13H11F13O3 and a molecular weight of 462.20 g/mol. Its IUPAC name is 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate.

Molecular Properties

Compound Name1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate
PubChem CID175225871
Molecular FormulaC13H11F13O3
Molecular Weight462.20 g/mol
Exact Mass462.05
IUPAC Name1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate
SMILESCC=C(CC(C)O)C(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O3/c1-3-6(4-5(2)27)7(28)29-11(20,10(18,19)13(24,25)26)8(14,15)9(16,17)12(21,22)23/h3,5,27H,4H2,1-2H3
InChIKeyHNGHFUAPNZNJJF-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.20
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate?
The IUPAC name of 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate (CID 175225871) is 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate.
What is the SMILES notation for 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate?
The canonical SMILES for 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate is CC=C(CC(C)O)C(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate?
The InChIKey is HNGHFUAPNZNJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O3/c1-3-6(4-5(2)27)7(28)29-11(20,10(18,19)13(24,25)26)8(14,15)9(16,17)12(21,22)23/h3,5,27H,4H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate?
1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate has a molecular weight of 462.20 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yl 2-ethylidene-4-hydroxypentanoate is sourced from PubChem (CID 175225871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).